[2-(2,2-difluoropropoxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethyl] 2,2-dimethylbutanoate;[3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propyl] 2,2-dimethylbutanoate;[3-oxo-3-(3,3,3-trifluoropropoxy)propyl] 2,2-dimethylbutanoate

C46H73F11O16 — CID 123144176

About [2-(2,2-difluoropropoxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethyl] 2,2-dimethylbutanoate;[3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propyl] 2,2-dimethylbutanoate;[3-oxo-3-(3,3,3-trifluoropropoxy)propyl] 2,2-dimethylbutanoate

[2-(2,2-difluoropropoxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethyl] 2,2-dimethylbutanoate;[3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propyl] 2,2-dimethylbutanoate;[3-oxo-3-(3,3,3-trifluoropropoxy)propyl] 2,2-dimethylbutanoate (PubChem CID 123144176) has the molecular formula C46H73F11O16 and a molecular weight of 1091.05 g/mol. Its IUPAC name is [2-(2,2-difluoropropoxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethyl] 2,2-dimethylbutanoate;[3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propyl] 2,2-dimethylbutanoate;[3-oxo-3-(3,3,3-trifluoropropoxy)propyl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [2-(2,2-difluoropropoxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethyl] 2,2-dimethylbutanoate;[3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propyl] 2,2-dimethylbutanoate;[3-oxo-3-(3,3,3-trifluoropropoxy)propyl] 2,2-dimethylbutanoate
• PubChem CID: 123144176
• Molecular Formula: C46H73F11O16
• Molecular Weight: 1091.05 g/mol
• Exact Mass: 1090.47
• IUPAC Name: [2-(2,2-difluoropropoxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethyl] 2,2-dimethylbutanoate;[3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propyl] 2,2-dimethylbutanoate;[3-oxo-3-(3,3,3-trifluoropropoxy)propyl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OCC(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OCC(=O)OCC(C)(F)F.CCC(C)(C)C(=O)OCCC(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OCCC(=O)OCCC(F)(F)F
• InChI: InChI=1S/2C12H19F3O4.C11H17F3O4.C11H18F2O4/c1-5-11(3,4)10(17)18-7-6-9(16)19-8(2)12(13,14)15;1-4-11(2,3)10(17)19-7-5-9(16)18-8-6-12(13,14)15;1-5-10(3,4)9(16)17-6-8(15)18-7(2)11(12,13)14;1-5-10(2,3)9(15)16-6-8(14)17-7-11(4,12)13/h8H,5-7H2,1-4H3;4-8H2,1-3H3;7H,5-6H2,1-4H3;5-7H2,1-4H3
• InChIKey: XHHVRQHMHGUKAB-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 210.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.05
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoropropoxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethyl] 2,2-dimethylbutanoate;[3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propyl] 2,2-dimethylbutanoate;[3-oxo-3-(3,3,3-trifluoropropoxy)propyl] 2,2-dimethylbutanoate?

The IUPAC name of [2-(2,2-difluoropropoxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethyl] 2,2-dimethylbutanoate;[3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propyl] 2,2-dimethylbutanoate;[3-oxo-3-(3,3,3-trifluoropropoxy)propyl] 2,2-dimethylbutanoate (CID 123144176) is [2-(2,2-difluoropropoxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethyl] 2,2-dimethylbutanoate;[3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propyl] 2,2-dimethylbutanoate;[3-oxo-3-(3,3,3-trifluoropropoxy)propyl] 2,2-dimethylbutanoate.

What is the SMILES notation for [2-(2,2-difluoropropoxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethyl] 2,2-dimethylbutanoate;[3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propyl] 2,2-dimethylbutanoate;[3-oxo-3-(3,3,3-trifluoropropoxy)propyl] 2,2-dimethylbutanoate?

The canonical SMILES for [2-(2,2-difluoropropoxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethyl] 2,2-dimethylbutanoate;[3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propyl] 2,2-dimethylbutanoate;[3-oxo-3-(3,3,3-trifluoropropoxy)propyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OCC(=O)OCC(C)(F)F.CCC(C)(C)C(=O)OCCC(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OCCC(=O)OCCC(F)(F)F.

What is the InChIKey of [2-(2,2-difluoropropoxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethyl] 2,2-dimethylbutanoate;[3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propyl] 2,2-dimethylbutanoate;[3-oxo-3-(3,3,3-trifluoropropoxy)propyl] 2,2-dimethylbutanoate?

The InChIKey is XHHVRQHMHGUKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H19F3O4.C11H17F3O4.C11H18F2O4/c1-5-11(3,4)10(17)18-7-6-9(16)19-8(2)12(13,14)15;1-4-11(2,3)10(17)19-7-5-9(16)18-8-6-12(13,14)15;1-5-10(3,4)9(16)17-6-8(15)18-7(2)11(12,13)14;1-5-10(2,3)9(15)16-6-8(14)17-7-11(4,12)13/h8H,5-7H2,1-4H3;4-8H2,1-3H3;7H,5-6H2,1-4H3;5-7H2,1-4H3.

What are the key properties of [2-(2,2-difluoropropoxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethyl] 2,2-dimethylbutanoate;[3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propyl] 2,2-dimethylbutanoate;[3-oxo-3-(3,3,3-trifluoropropoxy)propyl] 2,2-dimethylbutanoate?

[2-(2,2-difluoropropoxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethyl] 2,2-dimethylbutanoate;[3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propyl] 2,2-dimethylbutanoate;[3-oxo-3-(3,3,3-trifluoropropoxy)propyl] 2,2-dimethylbutanoate has a molecular weight of 1091.05 g/mol, XLogP of 10.33, 24 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,2-difluoropropoxy)-2-oxoethyl] 2,2-dimethylbutanoate;[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethyl] 2,2-dimethylbutanoate;[3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propyl] 2,2-dimethylbutanoate;[3-oxo-3-(3,3,3-trifluoropropoxy)propyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 123144176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).